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	hartrees
Energy at 0K	-59.041171
Energy at 298.15K
HF Energy	-59.041171
Nuclear repulsion energy	159.759082

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3188	3107	17.44	244.48	0.12	0.21
2	A'	3179	3098	29.76	87.19	0.15	0.26
3	A'	3166	3085	27.72	83.12	0.75	0.86
4	A'	3152	3071	4.43	100.23	0.70	0.83
5	A'	3142	3062	6.49	39.53	0.54	0.70
6	A'	2933	2859	117.91	139.12	0.30	0.46
7	A'	1649	1607	156.48	55.62	0.27	0.43
8	A'	1626	1585	48.55	131.10	0.51	0.67
9	A'	1599	1558	72.96	50.78	0.42	0.60
10	A'	1512	1473	0.21	0.63	0.28	0.43
11	A'	1470	1432	19.31	5.54	0.27	0.42
12	A'	1410	1374	6.31	5.65	0.38	0.55
13	A'	1357	1322	5.63	1.85	0.75	0.86
14	A'	1337	1303	13.68	1.55	0.43	0.60
15	A'	1224	1193	50.30	21.05	0.28	0.44
16	A'	1198	1168	26.03	11.69	0.14	0.25
17	A'	1192	1162	3.30	9.37	0.64	0.78
18	A'	1095	1067	5.38	0.61	0.40	0.57
19	A'	1033	1006	2.74	4.49	0.12	0.21
20	A'	1002	976	0.92	44.27	0.09	0.17
21	A'	824	803	26.87	16.17	0.13	0.22
22	A'	648	631	27.58	3.69	0.37	0.54
23	A'	627	611	0.32	6.76	0.75	0.86
24	A'	438	427	0.11	7.89	0.34	0.50
25	A'	215	209	8.91	1.04	0.57	0.73
26	A"	1048	1021	3.61	1.65	0.75	0.86
27	A"	1025	999	4.80	3.00	0.75	0.86
28	A"	1022	996	0.06	0.70	0.75	0.86
29	A"	967	942	0.95	0.48	0.75	0.86
30	A"	895	872	0.06	0.86	0.75	0.86
31	A"	789	768	72.30	0.30	0.75	0.86
32	A"	706	688	23.85	0.05	0.75	0.86
33	A"	477	465	7.03	0.25	0.75	0.86
34	A"	422	411	0.11	0.02	0.75	0.86
35	A"	246	239	9.24	1.32	0.75	0.86
36	A"	127	124	5.75	1.82	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.583
C2	-1.049	-0.375
C3	-0.743	-1.750
C4	0.610	-2.176
C5	1.658	-1.225
C6	1.352	0.153
C7	-0.308	2.042
O8	-1.470	2.523
H9	0.570	2.719
H10	-2.077	-0.023
H11	-1.544	-2.486
H12	0.843	-3.239
H13	2.694	-1.554
H14	2.154	0.892

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4210	2.4490	2.8263	2.4535	1.4192	1.4905	2.4339	2.2102	2.1640	3.4355	3.9143	3.4394	2.1755
C2	1.4210		1.4088	2.4489	2.8373	2.4591	2.5276	2.9288	3.4919	1.0869	2.1677	3.4327	3.9248	3.4441
C3	2.4490	1.4088		1.4185	2.4575	2.8310	3.8167	4.3349	4.6579	2.1828	1.0875	2.1754	3.4429	3.9204
C4	2.8263	2.4489	1.4185		1.4150	2.4452	4.3168	5.1393	4.8953	3.4437	2.1764	1.0881	2.1751	3.4344
C5	2.4535	2.8373	2.4575	1.4150		1.4121	3.8131	4.8821	4.0915	3.9240	3.4412	2.1723	1.0875	2.1743
C6	1.4192	2.4591	2.8310	2.4452	1.4121		2.5148	3.6854	2.6822	3.4344	3.9186	3.4305	2.1719	1.0894
C7	1.4905	2.5276	3.8167	4.3168	3.8131	2.5148		1.2573	1.1090	2.7187	4.6928	5.4048	4.6849	2.7173
O8	2.4339	2.9288	4.3349	5.1393	4.8821	3.6854	1.2573		2.0490	2.6177	5.0094	6.2093	5.8282	3.9738
H9	2.2102	3.4919	4.6579	4.8953	4.0915	2.6822	1.1090	2.0490		3.8111	5.6173	5.9642	4.7722	2.4179
H10	2.1640	1.0869	2.1828	3.4437	3.9240	3.4344	2.7187	2.6177	3.8111		2.5196	4.3444	5.0115	4.3286
H11	3.4355	2.1677	1.0875	2.1764	3.4412	3.9186	4.6928	5.0094	5.6173	2.5196		2.5036	4.3397	5.0079
H12	3.9143	3.4327	2.1754	1.0881	2.1723	3.4305	5.4048	6.2093	5.9642	4.3444	2.5036		2.5030	4.3337
H13	3.4394	3.9248	3.4429	2.1751	1.0875	2.1719	4.6849	5.8282	4.7722	5.0115	4.3397	2.5030		2.5052
H14	2.1755	3.4441	3.9204	3.4344	2.1743	1.0894	2.7173	3.9738	2.4179	4.3286	5.0079	4.3337	2.5052

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.863	C1	C2	H10	118.680
C1	C6	C5	120.123	C1	C6	H14	119.698
C1	C7	O8	124.469	C1	C7	H9	115.691
C2	C1	C6	119.952	C2	C1	C7	120.470
C2	C3	C4	120.029	C2	C3	H11	119.987
C3	C2	H10	121.457	C3	C4	C5	120.295
C3	C4	H12	119.853	C4	C3	H11	119.983
C4	C5	C6	119.738	C4	C5	H13	120.160
C5	C4	H12	119.851	C5	C6	H14	120.179
C6	C1	C7	119.578	C6	C5	H13	120.103
O8	C7	H9	119.840

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: B3LYP/CEP-121G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	0.435
2	C	-0.233
3	C	-0.147
4	C	-0.141
5	C	-0.148
6	C	-0.257
7	C	-0.349
8	O	-0.134
9	H	0.095
10	H	0.210
11	H	0.162
12	H	0.160
13	H	0.161
14	H	0.186

	x	y	z	Total
	2.693	-2.787	0.000	3.875
CHELPG
AIM
ESP

	x	y	z
x	13.642	-1.352	0.000
y	-1.352	16.066	0.000
z	0.000	0.000	5.147

<r²>	210.521
(<r²>)^1/2	14.509

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)